xtb_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	xtb_types::xtb_atom_type

Modules
module	xtb_types
	Definition of the xTB parameter types.

Functions/Subroutines
subroutine, public	xtb_types::allocate_xtb_atom_param (xtb_parameter)
	...
subroutine, public	xtb_types::deallocate_xtb_atom_param (xtb_parameter)
	...
subroutine, public	xtb_types::get_xtb_atom_param (xtb_parameter, symbol, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, xi, kappa0, alpg, occupation, electronegativity, chmax, en, kqat2, kcn, kq)
	...
subroutine, public	xtb_types::set_xtb_atom_param (xtb_parameter, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, xi, kappa0, alpg, electronegativity, occupation, chmax, en, kqat2, kcn, kq)
	...
subroutine, public	xtb_types::write_xtb_atom_param (xtb_parameter, gfn_type, subsys_section)
	...